methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate

C32H29NO4S — CID 11706339

IUPACmethyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H29NO4S/c1-23-28(21-22-38(35,36)27-19-17-26(18-20-27)32(34)37-2)29-15-9-10-16-30(29)33(23)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,31H,21-22H2,1-2H3
InChIKeyWUJDQINJHGJMBX-UHFFFAOYSA-N
MW523.65 g/mol
LogP6.39
Rot. Bonds8

About methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate

methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate (PubChem CID 11706339) has the molecular formula C32H29NO4S and a molecular weight of 523.65 g/mol. Its IUPAC name is methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate
PubChem CID11706339
Molecular FormulaC32H29NO4S
Molecular Weight523.65 g/mol
Exact Mass523.18
IUPAC Namemethyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H29NO4S/c1-23-28(21-22-38(35,36)27-19-17-26(18-20-27)32(34)37-2)29-15-9-10-16-30(29)33(23)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,31H,21-22H2,1-2H3
InChIKeyWUJDQINJHGJMBX-UHFFFAOYSA-N
XLogP6.39
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-(2-aminoethylsulfonyl)benzoate
CID 66688215
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
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CID 139892694
methyl 4-[[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]sulfamoyl]benzoate
CID 71796934
4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
CID 11519043
4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
CID 11670484
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
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methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
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(4-methoxycarbonylphenyl)methyl-(4-methylphenyl)sulfonyloxy-diphenylphosphanium
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methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate?
The IUPAC name of methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate (CID 11706339) is methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate?
The canonical SMILES for methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)CCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate?
The InChIKey is WUJDQINJHGJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4S/c1-23-28(21-22-38(35,36)27-19-17-26(18-20-27)32(34)37-2)29-15-9-10-16-30(29)33(23)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,31H,21-22H2,1-2H3.
What are the key properties of methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate?
methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate has a molecular weight of 523.65 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate is sourced from PubChem (CID 11706339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).